N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine

C17H27NO — CID 43512363

IUPACN-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
SMILESCNC1COc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)12-7-8-15-13(9-12)14(18-6)10-19-15/h7-9,14,18H,10-11H2,1-6H3
InChIKeyCBTPHZLNALOMJR-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.05
Rot. Bonds3

About N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine

N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 43512363) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
PubChem CID43512363
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
SMILESCNC1COc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)12-7-8-15-13(9-12)14(18-6)10-19-15/h7-9,14,18H,10-11H2,1-6H3
InChIKeyCBTPHZLNALOMJR-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine (CID 43512363) is N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine is CNC1COc2ccc(C(C)(C)CC(C)(C)C)cc21.
What is the InChIKey of N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is CBTPHZLNALOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)12-7-8-15-13(9-12)14(18-6)10-19-15/h7-9,14,18H,10-11H2,1-6H3.
What are the key properties of N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine?
N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 261.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 43512363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).